Structure of PDB 1v97 Chain A Binding Site BS05

Receptor Information
>1v97 Chain A (length=1298) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACT
VMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQ
ERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTG
YRPILQGFRTFAKSPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLR
FEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMI
ICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFR
GVLEQLRWFAGKQVKSVASLGGNIITASPISDLNPVFMASGTKLTIVSRG
TRRTVPMDHTFFPSYRKTLLGPEEILLSIEIPYSREDEFFSAFKQASRRE
DDIAKVTCGMRVLFQPGSMQVKELALCYGGMADRTISALKTTQKQLSKFW
NEKLLQDVCAGLAEELSLSPDAPGGMIEFRRTLTLSFFFKFYLTVLKKLG
KDKLDPTYTSATLLFQKHPPANIQLFQEVPNGQSKEDTVGRPLPHLAAAM
QASGEAVYCDDIPRYENELFLRLVTSTRAHAKIKSIDVSEAQKVPGFVCF
LSADDIPGSNETGLFNDETVFAKDTVTCVGHIIGAVVADTPEHAERAAHV
VKVTYEDLPAIITIEDAIKNNSFYGSELKIEKGDLKKGFSEADNVVSGEL
YIGGQDHFYLETHCTIAIPKGEEGEMELFVSTQNAMKTQSFVAKMLGVPV
NRILVRVKRMGGGFGGKETRSTLVSVAVALAAYKTGHPVRCMLDRNEDML
ITGGRHPFLARYKVGFMKTGTIVALEVDHYSNAGNSRDLSHSIMERALFH
MDNCYKIPNIRGTGRLCKTNLSSNTAFRGFGGPQALFIAENWMSEVAVTC
GLPAEEVRWKNMYKEGDLTHFNQRLEGFSVPRCWDECLKSSQYYARKSEV
DKFNKENCWKKRGLCIIPTKFGISFTVPFLNQAGALIHVYTDGSVLVSHG
GTEMGQGLHTKMVQVASKALKIPISKIYISETSTNTVPNSSPTAASVSTD
IYGQAVYEACQTILKRLEPFKKKNPDGSWEDWVMAAYQDRVSLSTTGFYR
TPNLGYSFETNSGNAFHYFTYGVACSEVEIDCLTGDHKNLRTDIVMDVGS
SLNPAIDIGQVEGAFVQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGS
IPTEFRVSLLRDCPNKKAIYASKAVGEPPLFLGASVFFAIKDAIRAARAQ
HTNNNTKELFRLDSPATPEKIRNACVDKFTTLCVTGAPGNCKPWSLRV
Ligand information
Ligand IDFYX
InChIInChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
InChIKeyUBVZQGOVTLIHLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N
ACDLabs 10.04N#Cc3nccc(c2nc(c1ccncc1)nn2)c3
CACTVS 3.341N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3
FormulaC13 H8 N6
Name4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE;
4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CARBONITRILE
ChEMBLCHEMBL1078685
DrugBankDB01685
ZINCZINC000013536586
PDB chain1v97 Chain A Residue 3006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1v97 The crystal structure of xanthine oxidoreductase during catalysis: Implications for reaction mechanism and enzyme inhibition.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		E802 L873 R880 F914 F1009 L1014 P1076 A1078 A1079 E1261
Binding residue
(residue number reindexed from 1)		E768 L839 R846 F880 F975 L980 P1042 A1044 A1045 E1227
Annotation score1
Binding affinityBindingDB: IC50=5.3nM,Ki=5.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q767 E802 R880 H884 R912 G1260 E1261
Catalytic site (residue number reindexed from 1) Q733 E768 R846 H850 R878 G1226 E1227
Enzyme Commision number 1.17.1.4: xanthine dehydrogenase.
1.17.3.2: xanthine oxidase.
Gene Ontology
Molecular Function
GO:0004854 xanthine dehydrogenase activity
GO:0004855 xanthine oxidase activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0030151 molybdenum ion binding
GO:0042803 protein homodimerization activity
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0071949 FAD binding
Biological Process
GO:0009115 xanthine catabolic process
Cellular Component
GO:0002197 xanthine dehydrogenase complex
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005777 peroxisome

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1v97, PDBe:1v97, PDBj:1v97
PDBsum1v97
PubMed15148401
UniProtP80457|XDH_BOVIN Xanthine dehydrogenase/oxidase (Gene Name=XDH)

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